ditert-butyl (Z)-2-[(4E)-2-methyl-7-phenylhepta-2,4-dien-3-yl]but-2-enedioate

C26H36O4 — CID 132537121

IUPACditert-butyl (Z)-2-[(4E)-2-methyl-7-phenylhepta-2,4-dien-3-yl]but-2-enedioate
SMILESCC(C)=C(/C=C/CCc1ccccc1)/C(=C/C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C26H36O4/c1-19(2)21(17-13-12-16-20-14-10-9-11-15-20)22(24(28)30-26(6,7)8)18-23(27)29-25(3,4)5/h9-11,13-15,17-18H,12,16H2,1-8H3/b17-13+,22-18-
InChIKeyHIYGRXPZINEGEB-JOKCNHQFSA-N
MW412.57 g/mol
LogP6.12
Rot. Bonds7

About ditert-butyl (Z)-2-[(4E)-2-methyl-7-phenylhepta-2,4-dien-3-yl]but-2-enedioate

ditert-butyl (Z)-2-[(4E)-2-methyl-7-phenylhepta-2,4-dien-3-yl]but-2-enedioate (PubChem CID 132537121) has the molecular formula C26H36O4 and a molecular weight of 412.57 g/mol. Its IUPAC name is ditert-butyl (Z)-2-[(4E)-2-methyl-7-phenylhepta-2,4-dien-3-yl]but-2-enedioate.

Molecular Properties

Compound Nameditert-butyl (Z)-2-[(4E)-2-methyl-7-phenylhepta-2,4-dien-3-yl]but-2-enedioate
PubChem CID132537121
Molecular FormulaC26H36O4
Molecular Weight412.57 g/mol
Exact Mass412.26
IUPAC Nameditert-butyl (Z)-2-[(4E)-2-methyl-7-phenylhepta-2,4-dien-3-yl]but-2-enedioate
SMILESCC(C)=C(/C=C/CCc1ccccc1)/C(=C/C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C26H36O4/c1-19(2)21(17-13-12-16-20-14-10-9-11-15-20)22(24(28)30-26(6,7)8)18-23(27)29-25(3,4)5/h9-11,13-15,17-18H,12,16H2,1-8H3/b17-13+,22-18-
InChIKeyHIYGRXPZINEGEB-JOKCNHQFSA-N
XLogP6.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.57
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ditert-butyl (Z)-2-[(4E)-2-methyl-7-phenylhepta-2,4-dien-3-yl]but-2-enedioate with MolForge

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Related Compounds

dimethyl (Z)-2-[(4E)-2-methyl-7-phenylhepta-2,4-dien-3-yl]but-2-enedioate
CID 132537123
dimethyl (Z)-2,3-bis[(E)-4-phenylbut-1-enyl]but-2-enedioate
CID 11211860
tert-butyl (Z)-3,5-diphenylpent-2-enoate
CID 118672322
[(E)-6-methylidene-5-propan-2-ylidenehexadec-3-enyl]benzene
CID 132537126
(E)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpent-2-enoate
CID 19864050
(Z)-2-methyl-7-phenylhept-4-en-3-one
CID 101116591
tert-butyl (E)-2-methyl-4-phenylbut-2-enoate
CID 10857330
ethyl (2E,4E)-7-phenylhepta-2,4-dienoate
CID 20628704
(E)-1,7-diphenylhept-4-en-3-one;ethane
CID 91159824
(E)-N-methyl-5-phenylpent-2-enamide
CID 11321418
tert-butyl (E,4R,5S)-5-hydroxy-4-methyl-7-phenylhept-2-enoate
CID 102465462
[(Z)-4-[(2-methylpropan-2-yl)oxy]but-3-enyl]benzene
CID 134879348

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (Z)-2-[(4E)-2-methyl-7-phenylhepta-2,4-dien-3-yl]but-2-enedioate?
The IUPAC name of ditert-butyl (Z)-2-[(4E)-2-methyl-7-phenylhepta-2,4-dien-3-yl]but-2-enedioate (CID 132537121) is ditert-butyl (Z)-2-[(4E)-2-methyl-7-phenylhepta-2,4-dien-3-yl]but-2-enedioate.
What is the SMILES notation for ditert-butyl (Z)-2-[(4E)-2-methyl-7-phenylhepta-2,4-dien-3-yl]but-2-enedioate?
The canonical SMILES for ditert-butyl (Z)-2-[(4E)-2-methyl-7-phenylhepta-2,4-dien-3-yl]but-2-enedioate is CC(C)=C(/C=C/CCc1ccccc1)/C(=C/C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (Z)-2-[(4E)-2-methyl-7-phenylhepta-2,4-dien-3-yl]but-2-enedioate?
The InChIKey is HIYGRXPZINEGEB-JOKCNHQFSA-N. The full InChI is InChI=1S/C26H36O4/c1-19(2)21(17-13-12-16-20-14-10-9-11-15-20)22(24(28)30-26(6,7)8)18-23(27)29-25(3,4)5/h9-11,13-15,17-18H,12,16H2,1-8H3/b17-13+,22-18-.
What are the key properties of ditert-butyl (Z)-2-[(4E)-2-methyl-7-phenylhepta-2,4-dien-3-yl]but-2-enedioate?
ditert-butyl (Z)-2-[(4E)-2-methyl-7-phenylhepta-2,4-dien-3-yl]but-2-enedioate has a molecular weight of 412.57 g/mol, XLogP of 6.12, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (Z)-2-[(4E)-2-methyl-7-phenylhepta-2,4-dien-3-yl]but-2-enedioate is sourced from PubChem (CID 132537121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).